LAMMPS (8 Apr 2021)
  using 1 OpenMP thread(s) per MPI task
##### overdamped dynamics of non-interacting ellipsoids in 3D #####

variable        rng string uniform
variable        seed string 198098
variable        temp string 1.0
variable        gamma_r_1 string 2.0
variable        gamma_r_2 string 0.25
variable        gamma_r_3 string 0.1
variable        gamma_t_1 string 5.0
variable        gamma_t_2 string 7.0
variable        gamma_t_3 string 9.0
variable        params string ${rng}_${temp}_${gamma_r_1}_${gamma_r_2}_${gamma_r_3}_${gamma_t_1}_${gamma_t_2}_${gamma_t_3}
variable        params string uniform_${temp}_${gamma_r_1}_${gamma_r_2}_${gamma_r_3}_${gamma_t_1}_${gamma_t_2}_${gamma_t_3}
variable        params string uniform_1.0_${gamma_r_1}_${gamma_r_2}_${gamma_r_3}_${gamma_t_1}_${gamma_t_2}_${gamma_t_3}
variable        params string uniform_1.0_2.0_${gamma_r_2}_${gamma_r_3}_${gamma_t_1}_${gamma_t_2}_${gamma_t_3}
variable        params string uniform_1.0_2.0_0.25_${gamma_r_3}_${gamma_t_1}_${gamma_t_2}_${gamma_t_3}
variable        params string uniform_1.0_2.0_0.25_0.1_${gamma_t_1}_${gamma_t_2}_${gamma_t_3}
variable        params string uniform_1.0_2.0_0.25_0.1_5.0_${gamma_t_2}_${gamma_t_3}
variable        params string uniform_1.0_2.0_0.25_0.1_5.0_7.0_${gamma_t_3}
variable        params string uniform_1.0_2.0_0.25_0.1_5.0_7.0_9.0

units           lj
atom_style      hybrid dipole ellipsoid
WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:156)
dimension       3
newton off

lattice         sc 0.4
Lattice spacing in x,y,z = 1.3572088 1.3572088 1.3572088
region          box block -8 8 -8 8 -8 8
create_box      1 box
Created orthogonal box = (-10.857670 -10.857670 -10.857670) to (10.857670 10.857670 10.857670)
  1 by 1 by 1 MPI processor grid
create_atoms    1 box
Created 4096 atoms
  create_atoms CPU = 0.005 seconds
mass            * 1.0
set             type  * dipole/random ${seed} 1.0
set             type  * dipole/random 198098 1.0
Setting atom values ...
  4096 settings made for dipole/random
set             type * shape 3.0 1.0 1.0
Setting atom values ...
  4096 settings made for shape
set             type * quat/random ${seed}
set             type * quat/random 198098
Setting atom values ...
  4096 settings made for quat/random
velocity        all create 1.0 1 loop geom

neighbor        1.0 bin
neigh_modify    every 1 delay 1 check yes

pair_style none

fix         1 all brownian/asphere ${temp} ${seed} rng ${rng}             gamma_r_eigen ${gamma_r_1} ${gamma_r_2} ${gamma_r_3}             gamma_t_eigen ${gamma_t_1} ${gamma_t_2} ${gamma_t_3}             dipole 1.0 0.0 0.0
fix         1 all brownian/asphere 1.0 ${seed} rng ${rng}             gamma_r_eigen ${gamma_r_1} ${gamma_r_2} ${gamma_r_3}             gamma_t_eigen ${gamma_t_1} ${gamma_t_2} ${gamma_t_3}             dipole 1.0 0.0 0.0
fix         1 all brownian/asphere 1.0 198098 rng ${rng}             gamma_r_eigen ${gamma_r_1} ${gamma_r_2} ${gamma_r_3}             gamma_t_eigen ${gamma_t_1} ${gamma_t_2} ${gamma_t_3}             dipole 1.0 0.0 0.0
fix         1 all brownian/asphere 1.0 198098 rng uniform             gamma_r_eigen ${gamma_r_1} ${gamma_r_2} ${gamma_r_3}             gamma_t_eigen ${gamma_t_1} ${gamma_t_2} ${gamma_t_3}             dipole 1.0 0.0 0.0
fix         1 all brownian/asphere 1.0 198098 rng uniform             gamma_r_eigen 2.0 ${gamma_r_2} ${gamma_r_3}             gamma_t_eigen ${gamma_t_1} ${gamma_t_2} ${gamma_t_3}             dipole 1.0 0.0 0.0
fix         1 all brownian/asphere 1.0 198098 rng uniform             gamma_r_eigen 2.0 0.25 ${gamma_r_3}             gamma_t_eigen ${gamma_t_1} ${gamma_t_2} ${gamma_t_3}             dipole 1.0 0.0 0.0
fix         1 all brownian/asphere 1.0 198098 rng uniform             gamma_r_eigen 2.0 0.25 0.1             gamma_t_eigen ${gamma_t_1} ${gamma_t_2} ${gamma_t_3}             dipole 1.0 0.0 0.0
fix         1 all brownian/asphere 1.0 198098 rng uniform             gamma_r_eigen 2.0 0.25 0.1             gamma_t_eigen 5.0 ${gamma_t_2} ${gamma_t_3}             dipole 1.0 0.0 0.0
fix         1 all brownian/asphere 1.0 198098 rng uniform             gamma_r_eigen 2.0 0.25 0.1             gamma_t_eigen 5.0 7.0 ${gamma_t_3}             dipole 1.0 0.0 0.0
fix         1 all brownian/asphere 1.0 198098 rng uniform             gamma_r_eigen 2.0 0.25 0.1             gamma_t_eigen 5.0 7.0 9.0             dipole 1.0 0.0 0.0

#initialisation for the main run

# MSD
compute         msd  all msd

thermo_style    custom step ke pe c_msd[*]

#dump            1 all custom 1000 dump_${params}_3d.lammpstrj id type #                x y z xu yu zu mux muy muz fx fy fz
#dump_modify     1 first yes sort id

timestep        0.00001
thermo          100

# main run
run             3000
WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (src/atom.cpp:2141)
WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:167)
Per MPI rank memory allocation (min/avg/max) = 5.219 | 5.219 | 5.219 Mbytes
Step KinEng PotEng c_msd[1] c_msd[2] c_msd[3] c_msd[4] 
       0    1.4996338            0            0            0            0            0 
     100    45690.838            0 0.00029994317 0.00029953902 0.00030002809 0.00089951027 
     200    45571.166            0 0.00061376797 0.00060955238 0.00061153551 0.0018348559 
     300    44693.418            0 0.00093058034 0.00089383536 0.00091554588 0.0027399616 
     400    44831.846            0  0.001250227 0.0012230128 0.0012120517 0.0036852914 
     500    45028.015            0 0.0015448869 0.0015339549 0.0014978843 0.0045767262 
     600    45895.442            0 0.0018621952 0.0018169905 0.0018352784 0.0055144641 
     700    45858.744            0 0.0021617097 0.0021137714 0.0021360394 0.0064115206 
     800    45155.215            0  0.002428445 0.0024288837 0.0024516737 0.0073090023 
     900    45427.427            0 0.0027265978 0.0027662531 0.0027329878 0.0082258387 
    1000    45398.166            0 0.0030685345 0.0030805014 0.0029765916 0.0091256275 
    1100    44622.428            0 0.0033766954 0.0033976168 0.0032745406  0.010048853 
    1200    45500.277            0 0.0036410565 0.0036840528 0.0035831659  0.010908275 
    1300      45265.8            0 0.0039143146 0.0039419334 0.0038761633  0.011732411 
    1400    45482.435            0 0.0042006542 0.0043373651  0.004164002  0.012702021 
    1500    45126.629            0 0.0044647379 0.0046021855  0.004487041  0.013553965 
    1600    45178.172            0 0.0047726618 0.0049110287 0.0048012671  0.014484958 
    1700    44918.685            0  0.005104787 0.0052522662 0.0050844375  0.015441491 
    1800    44776.678            0 0.0054395368 0.0056092038 0.0054623875  0.016511128 
    1900    46035.987            0 0.0057735872 0.0059357043 0.0057296009  0.017438892 
    2000    45436.517            0 0.0060837459 0.0063485717 0.0059769119  0.018409229 
    2100    45871.502            0 0.0063736337 0.0066551978 0.0063077439  0.019336575 
    2200    45511.847            0 0.0066419141 0.0069700452 0.0065553318  0.020167291 
    2300    45597.047            0 0.0069251517 0.0073015716 0.0068945654  0.021121289 
    2400    44832.007            0 0.0071894253 0.0076238221 0.0071638554  0.021977103 
    2500     45668.42            0 0.0074351304 0.0079594991 0.0075390719  0.022933701 
    2600    45248.483            0  0.007781496  0.008293944 0.0077956068  0.023871047 
    2700    45308.515            0 0.0080302993 0.0086329679 0.0081457335  0.024809001 
    2800     45637.72            0 0.0083889026 0.0089173198 0.0086032427  0.025909465 
    2900    45909.343            0 0.0087169392  0.009181179 0.0088778569  0.026775975 
    3000    45213.613            0 0.0090508891 0.0094253485 0.0092660321   0.02774227 
Loop time of 4.13937 on 1 procs for 3000 steps with 4096 atoms

Performance: 626.183 tau/day, 724.749 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0          | 0          | 0          |   0.0 |  0.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24709    | 0.24709    | 0.24709    |   0.0 |  5.97
Output  | 0.004636   | 0.004636   | 0.004636   |   0.0 |  0.11
Modify  | 3.7604     | 3.7604     | 3.7604     |   0.0 | 90.85
Other   |            | 0.1272     |            |       |  3.07

Nlocal:        4096.00 ave        4096 max        4096 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        817.000 ave         817 max         817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 0
Ave neighs/atom = 0.0000000
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:04
